GENERAL INFO

Title: 000127596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1032.00419020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5979 -4.8378 -0.0073 6.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7195 -134.5225 -136.9507 5.9947 -0.1103 0.7742

JOB |

Energies

Energy Value Units
SCF Done: -1032.00416476 Eh
Zero-point correction 0.280334 Eh
Thermal correction to Energy 0.298350 Eh
Thermal correction to Enthalpy 0.299294 Eh
Thermal correction to Gibbs Free Energy 0.233810 Eh
Sum of electronic and zero-point Energies -1031.723831 Eh
Sum of electronic and thermal Energies -1031.705815 Eh
Sum of electronic and thermal Enthalpies -1031.704871 Eh
Sum of electronic and thermal Free Energies -1031.770355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8697 4.5616 -0.1336 6.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4741 -133.1016 -136.9549 -6.1421 -0.2910 0.9935

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